N-[[3-[(Z)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(1H-imidazol-5-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine

C25H28BrClN4O — CID 135164774

About N-[[3-[(Z)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(1H-imidazol-5-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine

N-[[3-[(Z)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(1H-imidazol-5-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine (PubChem CID 135164774) has the molecular formula C25H28BrClN4O and a molecular weight of 515.88 g/mol. Its IUPAC name is N-[[3-[(Z)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(1H-imidazol-5-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine.

Molecular Properties

• Compound Name: N-[[3-[(Z)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(1H-imidazol-5-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine
• PubChem CID: 135164774
• Molecular Formula: C25H28BrClN4O
• Molecular Weight: 515.88 g/mol
• Exact Mass: 514.11
• IUPAC Name: N-[[3-[(Z)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(1H-imidazol-5-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine
• SMILES: Clc1ccc(/C=C\c2cc(CNCC3CCNC3)cc(OCCc3cnc[nH]3)c2)c(Br)c1
• InChI: InChI=1S/C25H28BrClN4O/c26-25-12-22(27)4-3-21(25)2-1-18-9-20(15-29-14-19-5-7-28-13-19)11-24(10-18)32-8-6-23-16-30-17-31-23/h1-4,9-12,16-17,19,28-29H,5-8,13-15H2,(H,30,31)/b2-1-
• InChIKey: AEEJSGNPYOGZPX-UPHRSURJSA-N
• XLogP: 5.32
• TPSA: 61.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.88
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(Z)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(1H-imidazol-5-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine?

The IUPAC name of N-[[3-[(Z)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(1H-imidazol-5-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine (CID 135164774) is N-[[3-[(Z)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(1H-imidazol-5-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine.

What is the SMILES notation for N-[[3-[(Z)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(1H-imidazol-5-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine?

The canonical SMILES for N-[[3-[(Z)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(1H-imidazol-5-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine is Clc1ccc(/C=C\c2cc(CNCC3CCNC3)cc(OCCc3cnc[nH]3)c2)c(Br)c1.

What is the InChIKey of N-[[3-[(Z)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(1H-imidazol-5-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine?

The InChIKey is AEEJSGNPYOGZPX-UPHRSURJSA-N. The full InChI is InChI=1S/C25H28BrClN4O/c26-25-12-22(27)4-3-21(25)2-1-18-9-20(15-29-14-19-5-7-28-13-19)11-24(10-18)32-8-6-23-16-30-17-31-23/h1-4,9-12,16-17,19,28-29H,5-8,13-15H2,(H,30,31)/b2-1-.

What are the key properties of N-[[3-[(Z)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(1H-imidazol-5-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine?

N-[[3-[(Z)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(1H-imidazol-5-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine has a molecular weight of 515.88 g/mol, XLogP of 5.32, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[(Z)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(1H-imidazol-5-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine is sourced from PubChem (CID 135164774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).